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| CAS No.: | 87-85-4 |
|---|---|
| Name: | HEXAMETHYLBENZENE |
| Molecular Structure: | |
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| Formula: | C12H18 |
| Molecular Weight: | 162.275 |
| Synonyms: | Benzene,hexamethyl- (8CI,9CI);Hexamethylbenzene;Mellitene;NSC 3838; |
| EINECS: | 201-777-0 |
| Density: | 1,063 g/cm3 |
| Melting Point: | 165 °C |
| Boiling Point: | 256.6°C at 760 mmHg |
| Flash Point: | 261.4 °C |
| Solubility: | Insoluble in water |
| Appearance: | white to light yellow crystalline powder |
| Safety: | 24/25 |
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Consensus Reports
Reported in EPA TSCA Inventory.
Specification
The IUPAC name of Hexamethylbenzene is 1,2,3,4,5,6-Hexamethylbenzene. With the CAS registry number 87-85-4, it is also can be called as AI3-03275. It is white to light yellow crystalline powder. Its EINECS is 201-777-0. Hexamethylbenzene belongs to the product categories: Highly Purified Reagents; Other Categories; Zone Refined Products; Arenes; Building Blocks; Organic Building Blocks. It is a synthetic aromatic hydrocarbon with six methyl groups stemming from the carbon centres of the ring.
Properties of Hexamethylbenzene: (1)H bond acceptors: 0; (2)H bond donors: 0; (3)Freely Rotating Bonds: 0; (4)Index of Refraction: 1.501; (5)Heavy Atom Count: 12; (6)Formal Charge: 0; (7)Complexity: 91.6 ; (8)Isotope Atom Count: 0 ; (9)Defined Atom StereoCenter Count: 0 ; (10)Undefined Atom StereoCenter Count: 0 ; (11)Defined Bond StereoCenter Count: 0; (12)Undefined Bond StereoCenter Count: 0; (13)Covalently-Bonded Unit Count: 1; (14)Molar Refractivity: 55.2 cm3; (15)Molar Volume: 187 cm3; (16)Surface Tension: 28.7 dyne/cm; (17)Enthalpy of Vaporization: 47.41 kJ/mol; (18)Boiling Point: 256.6°C at 760 mmHg; (19)Vapour Pressure: 0.0245 mmHg at 25°C.
Hexamethylbenzene has no significant commercial uses. The six methyl groups enhance the proton affinity of the central ring. Because it is electron-rich, hexamethylbenzene is a common ligand in organometallic chemistry.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=C(C(=C(C(=C1C)C)C)C)C;
(2)InChI: InChI=1S/C12H18/c1-7-8(2)10(4)12(6)11(5)9(7)3/h1-6H3 ;
(3)InChIKey: YUWFEBAXEOLKSG-UHFFFAOYSA-N
Toxicity data of Hexamethylbenzene is as following:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LDLo | oral | 10mL/kg (10mL/kg) | LUNGS, THORAX, OR RESPIRATION: "FIBROSIS, FOCAL (PNEUMOCONIOSIS)" LUNGS, THORAX, OR RESPIRATION: ACUTE PULMONARY EDEMA BLOOD: HEMORRHAGE | AMA Archives of Industrial Health. Vol. 19, Pg. 403, 1959. |